# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 2022

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_mo_ddz20053_0m
_database_code_depnum_ccdc_archive 'CCDC 2119726'
loop_
_audit_author_name
_audit_author_address
fewgftwregf
;wenzhou university
China
;
_audit_update_record             
;
2021-11-02 deposited with the CCDC.	2022-03-28 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C27 H18 N2 O2'
_chemical_formula_weight         402.43

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'

_shelx_space_group_comment       
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   9.4100(4)
_cell_length_b                   12.8983(6)
_cell_length_c                   16.8059(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2039.78(15)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    4502
_cell_measurement_theta_min      5.359
_cell_measurement_theta_max      54.322

_exptl_crystal_description       prismatic
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.310
_exptl_crystal_F_000             840
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.110
_exptl_absorpt_coefficient_mu    0.084
_shelx_estimated_absorpt_T_min   0.985
_shelx_estimated_absorpt_T_max   0.991
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6685
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            10315
_diffrn_reflns_av_unetI/netI     0.0405
_diffrn_reflns_av_R_equivalents  0.0312
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.893
_diffrn_reflns_theta_max         25.997
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             3989
_reflns_number_gt                3296
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.753
_reflns_Friedel_fraction_max     0.995
_reflns_Friedel_fraction_full    0.994

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 ? 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0363P)²+0.0767P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.032(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_abs_structure_details 
; 
 Flack x determined using 1199 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons and Flack (2004), Acta Cryst. A60, s61). 
;
_refine_ls_abs_structure_Flack   -0.3(7)
_chemical_absolute_configuration unk
_refine_ls_number_reflns         3989
_refine_ls_number_parameters     281
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0513
_refine_ls_R_factor_gt           0.0377
_refine_ls_wR_factor_ref         0.0863
_refine_ls_wR_factor_gt          0.0779
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_restrained_S_all      1.053
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.81728(17) 0.44769(15) 0.78441(12) 0.0655(5) Uani 1 1 d . . . . .
O2 O 0.59691(16) 0.45803(13) 0.83571(9) 0.0500(4) Uani 1 1 d . . . . .
N1 N 0.8060(2) 0.73786(16) 0.71745(12) 0.0521(5) Uani 1 1 d . . . . .
N2 N 0.7133(2) 0.65891(14) 0.72085(11) 0.0459(5) Uani 1 1 d . . . . .
C1 C 0.8139(2) 0.76746(18) 0.79545(15) 0.0472(6) Uani 1 1 d . . . . .
C2 C 0.8977(3) 0.8475(2) 0.82699(16) 0.0579(7) Uani 1 1 d . . . . .
H2 H 0.9541 0.8889 0.7945 0.069 Uiso 1 1 calc R U . . .
C3 C 0.8928(3) 0.8620(2) 0.90692(18) 0.0666(8) Uani 1 1 d . . . . .
H3 H 0.9489 0.9135 0.9295 0.080 Uiso 1 1 calc R U . . .
C4 C 0.8059(3) 0.8016(2) 0.95687(17) 0.0665(8) Uani 1 1 d . . . . .
H4 H 0.8063 0.8148 1.0113 0.080 Uiso 1 1 calc R U . . .
C5 C 0.7210(3) 0.7242(2) 0.92832(15) 0.0571(7) Uani 1 1 d . . . . .
H5 H 0.6635 0.6854 0.9621 0.068 Uiso 1 1 calc R U . . .
C6 C 0.7238(2) 0.70521(19) 0.84527(14) 0.0466(6) Uani 1 1 d . . . . .
C7 C 0.6613(2) 0.63548(18) 0.79341(14) 0.0455(6) Uani 1 1 d . . . . .
C8 C 0.5588(2) 0.54682(18) 0.78599(14) 0.0453(6) Uani 1 1 d . . . . .
C9 C 0.5723(2) 0.52210(18) 0.69666(13) 0.0457(6) Uani 1 1 d . . . . .
C10 C 0.5096(3) 0.4459(2) 0.65147(15) 0.0556(6) Uani 1 1 d . . . . .
H10 H 0.4440 0.4007 0.6741 0.067 Uiso 1 1 calc R U . . .
C11 C 0.5453(3) 0.4375(2) 0.57178(17) 0.0629(7) Uani 1 1 d . . . . .
H11 H 0.5051 0.3853 0.5409 0.076 Uiso 1 1 calc R U . . .
C12 C 0.6406(3) 0.5062(2) 0.53804(17) 0.0673(8) Uani 1 1 d . . . . .
H12 H 0.6642 0.4992 0.4846 0.081 Uiso 1 1 calc R U . . .
C13 C 0.7015(3) 0.5853(2) 0.58221(15) 0.0601(7) Uani 1 1 d . . . . .
H13 H 0.7640 0.6327 0.5595 0.072 Uiso 1 1 calc R U . . .
C14 C 0.6652(2) 0.59029(19) 0.66099(14) 0.0485(6) Uani 1 1 d . . . . .
C15 C 0.4067(2) 0.57198(18) 0.81040(13) 0.0437(6) Uani 1 1 d . . . . .
C16 C 0.3580(3) 0.6727(2) 0.80865(15) 0.0552(7) Uani 1 1 d . . . . .
H16 H 0.4199 0.7262 0.7955 0.066 Uiso 1 1 calc R U . . .
C17 C 0.2177(3) 0.6947(2) 0.82622(16) 0.0648(8) Uani 1 1 d . . . . .
H17 H 0.1855 0.7628 0.8246 0.078 Uiso 1 1 calc R U . . .
C18 C 0.1262(3) 0.6167(3) 0.84590(16) 0.0632(8) Uani 1 1 d . . . . .
H18 H 0.0318 0.6316 0.8576 0.076 Uiso 1 1 calc R U . . .
C19 C 0.1736(3) 0.5171(2) 0.84833(18) 0.0656(8) Uani 1 1 d . . . . .
H19 H 0.1112 0.4641 0.8620 0.079 Uiso 1 1 calc R U . . .
C20 C 0.3136(2) 0.4939(2) 0.83067(16) 0.0580(7) Uani 1 1 d . . . . .
H20 H 0.3449 0.4256 0.8325 0.070 Uiso 1 1 calc R U . . .
C21 C 0.7256(2) 0.4128(2) 0.82640(14) 0.0471(6) Uani 1 1 d . . . . .
C22 C 0.7371(2) 0.31610(19) 0.87281(14) 0.0445(6) Uani 1 1 d . . . . .
C23 C 0.8622(3) 0.2604(2) 0.86797(17) 0.0585(7) Uani 1 1 d . . . . .
H23 H 0.9374 0.2852 0.8375 0.070 Uiso 1 1 calc R U . . .
C24 C 0.8752(4) 0.1678(2) 0.90840(19) 0.0745(9) Uani 1 1 d . . . . .
H24 H 0.9586 0.1295 0.9040 0.089 Uiso 1 1 calc R U . . .
C25 C 0.7670(4) 0.1318(2) 0.95478(19) 0.0733(8) Uani 1 1 d . . . . .
H25 H 0.7774 0.0700 0.9827 0.088 Uiso 1 1 calc R U . . .
C26 C 0.6432(3) 0.1868(2) 0.96013(18) 0.0650(7) Uani 1 1 d . . . . .
H26 H 0.5694 0.1620 0.9916 0.078 Uiso 1 1 calc R U . . .
C27 C 0.6267(3) 0.27868(19) 0.91926(15) 0.0529(6) Uani 1 1 d . . . . .
H27 H 0.5418 0.3154 0.9228 0.064 Uiso 1 1 calc R U . . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C21 1.202(3) . ?
O2 C21 1.353(3) . ?
O2 C8 1.462(3) . ?
N1 N2 1.342(3) . ?
N1 C1 1.367(3) . ?
N2 C7 1.348(3) . ?
N2 C14 1.414(3) . ?
C1 C2 1.403(3) . ?
C1 C6 1.437(3) . ?
C2 C3 1.357(4) . ?
C2 H2 0.9300 . ?
C3 C4 1.407(4) . ?
C3 H3 0.9300 . ?
C4 C5 1.365(4) . ?
C4 H4 0.9300 . ?
C5 C6 1.417(3) . ?
C5 H5 0.9300 . ?
C6 C7 1.384(3) . ?
C7 C8 1.501(3) . ?
C8 C15 1.523(3) . ?
C8 C9 1.540(3) . ?
C9 C10 1.375(3) . ?
C9 C14 1.377(3) . ?
C10 C11 1.385(4) . ?
C10 H10 0.9300 . ?
C11 C12 1.382(4) . ?
C11 H11 0.9300 . ?
C12 C13 1.387(4) . ?
C12 H12 0.9300 . ?
C13 C14 1.369(3) . ?
C13 H13 0.9300 . ?
C15 C20 1.378(3) . ?
C15 C16 1.378(3) . ?
C16 C17 1.382(4) . ?
C16 H16 0.9300 . ?
C17 C18 1.364(4) . ?
C17 H17 0.9300 . ?
C18 C19 1.361(4) . ?
C18 H18 0.9300 . ?
C19 C20 1.383(3) . ?
C19 H19 0.9300 . ?
C20 H20 0.9300 . ?
C21 C22 1.475(3) . ?
C22 C23 1.382(3) . ?
C22 C27 1.386(3) . ?
C23 C24 1.379(4) . ?
C23 H23 0.9300 . ?
C24 C25 1.364(4) . ?
C24 H24 0.9300 . ?
C25 C26 1.367(4) . ?
C25 H25 0.9300 . ?
C26 C27 1.378(3) . ?
C26 H26 0.9300 . ?
C27 H27 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C21 O2 C8 119.43(17) . . ?
N2 N1 C1 101.91(18) . . ?
N1 N2 C7 116.39(19) . . ?
N1 N2 C14 130.71(19) . . ?
C7 N2 C14 112.79(19) . . ?
N1 C1 C2 126.7(2) . . ?
N1 C1 C6 111.8(2) . . ?
C2 C1 C6 121.5(2) . . ?
C3 C2 C1 117.1(3) . . ?
C3 C2 H2 121.4 . . ?
C1 C2 H2 121.4 . . ?
C2 C3 C4 122.3(3) . . ?
C2 C3 H3 118.9 . . ?
C4 C3 H3 118.9 . . ?
C5 C4 C3 122.3(3) . . ?
C5 C4 H4 118.8 . . ?
C3 C4 H4 118.8 . . ?
C4 C5 C6 117.5(3) . . ?
C4 C5 H5 121.3 . . ?
C6 C5 H5 121.3 . . ?
C7 C6 C5 136.4(2) . . ?
C7 C6 C1 104.3(2) . . ?
C5 C6 C1 119.3(2) . . ?
N2 C7 C6 105.6(2) . . ?
N2 C7 C8 109.2(2) . . ?
C6 C7 C8 145.2(2) . . ?
O2 C8 C7 113.05(18) . . ?
O2 C8 C15 104.08(17) . . ?
C7 C8 C15 114.75(19) . . ?
O2 C8 C9 112.00(18) . . ?
C7 C8 C9 100.69(18) . . ?
C15 C8 C9 112.61(19) . . ?
C10 C9 C14 119.2(2) . . ?
C10 C9 C8 130.6(2) . . ?
C14 C9 C8 110.2(2) . . ?
C9 C10 C11 119.1(2) . . ?
C9 C10 H10 120.5 . . ?
C11 C10 H10 120.5 . . ?
C12 C11 C10 120.2(3) . . ?
C12 C11 H11 119.9 . . ?
C10 C11 H11 119.9 . . ?
C11 C12 C13 121.4(3) . . ?
C11 C12 H12 119.3 . . ?
C13 C12 H12 119.3 . . ?
C14 C13 C12 116.7(2) . . ?
C14 C13 H13 121.7 . . ?
C12 C13 H13 121.7 . . ?
C13 C14 C9 123.3(2) . . ?
C13 C14 N2 129.6(2) . . ?
C9 C14 N2 107.0(2) . . ?
C20 C15 C16 118.8(2) . . ?
C20 C15 C8 120.6(2) . . ?
C16 C15 C8 120.5(2) . . ?
C15 C16 C17 120.5(3) . . ?
C15 C16 H16 119.8 . . ?
C17 C16 H16 119.8 . . ?
C18 C17 C16 120.2(3) . . ?
C18 C17 H17 119.9 . . ?
C16 C17 H17 119.9 . . ?
C19 C18 C17 119.8(2) . . ?
C19 C18 H18 120.1 . . ?
C17 C18 H18 120.1 . . ?
C18 C19 C20 120.6(3) . . ?
C18 C19 H19 119.7 . . ?
C20 C19 H19 119.7 . . ?
C15 C20 C19 120.1(2) . . ?
C15 C20 H20 120.0 . . ?
C19 C20 H20 120.0 . . ?
O1 C21 O2 123.2(2) . . ?
O1 C21 C22 125.1(2) . . ?
O2 C21 C22 111.7(2) . . ?
C23 C22 C27 119.4(2) . . ?
C23 C22 C21 118.1(2) . . ?
C27 C22 C21 122.5(2) . . ?
C24 C23 C22 119.8(3) . . ?
C24 C23 H23 120.1 . . ?
C22 C23 H23 120.1 . . ?
C25 C24 C23 120.6(3) . . ?
C25 C24 H24 119.7 . . ?
C23 C24 H24 119.7 . . ?
C24 C25 C26 119.8(3) . . ?
C24 C25 H25 120.1 . . ?
C26 C25 H25 120.1 . . ?
C25 C26 C27 120.6(3) . . ?
C25 C26 H26 119.7 . . ?
C27 C26 H26 119.7 . . ?
C26 C27 C22 119.7(2) . . ?
C26 C27 H27 120.1 . . ?
C22 C27 H27 120.1 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1 N1 N2 C7 0.1(3) . . . . ?
C1 N1 N2 C14 -175.7(2) . . . . ?
N2 N1 C1 C2 179.4(2) . . . . ?
N2 N1 C1 C6 -0.3(2) . . . . ?
N1 C1 C2 C3 -178.0(2) . . . . ?
C6 C1 C2 C3 1.7(4) . . . . ?
C1 C2 C3 C4 -1.4(4) . . . . ?
C2 C3 C4 C5 0.2(4) . . . . ?
C3 C4 C5 C6 0.6(4) . . . . ?
C4 C5 C6 C7 177.6(3) . . . . ?
C4 C5 C6 C1 -0.3(3) . . . . ?
N1 C1 C6 C7 0.4(3) . . . . ?
C2 C1 C6 C7 -179.3(2) . . . . ?
N1 C1 C6 C5 178.9(2) . . . . ?
C2 C1 C6 C5 -0.9(3) . . . . ?
N1 N2 C7 C6 0.2(3) . . . . ?
C14 N2 C7 C6 176.7(2) . . . . ?
N1 N2 C7 C8 179.37(18) . . . . ?
C14 N2 C7 C8 -4.1(3) . . . . ?
C5 C6 C7 N2 -178.4(3) . . . . ?
C1 C6 C7 N2 -0.3(3) . . . . ?
C5 C6 C7 C8 2.9(6) . . . . ?
C1 C6 C7 C8 -179.0(3) . . . . ?
C21 O2 C8 C7 -57.6(3) . . . . ?
C21 O2 C8 C15 177.2(2) . . . . ?
C21 O2 C8 C9 55.3(3) . . . . ?
N2 C7 C8 O2 123.1(2) . . . . ?
C6 C7 C8 O2 -58.3(4) . . . . ?
N2 C7 C8 C15 -117.7(2) . . . . ?
C6 C7 C8 C15 60.9(4) . . . . ?
N2 C7 C8 C9 3.5(2) . . . . ?
C6 C7 C8 C9 -177.9(3) . . . . ?
O2 C8 C9 C10 57.1(3) . . . . ?
C7 C8 C9 C10 177.5(2) . . . . ?
C15 C8 C9 C10 -59.8(3) . . . . ?
O2 C8 C9 C14 -122.2(2) . . . . ?
C7 C8 C9 C14 -1.8(2) . . . . ?
C15 C8 C9 C14 120.9(2) . . . . ?
C14 C9 C10 C11 2.3(4) . . . . ?
C8 C9 C10 C11 -177.0(3) . . . . ?
C9 C10 C11 C12 -1.4(4) . . . . ?
C10 C11 C12 C13 -0.6(4) . . . . ?
C11 C12 C13 C14 1.5(4) . . . . ?
C12 C13 C14 C9 -0.5(4) . . . . ?
C12 C13 C14 N2 177.5(2) . . . . ?
C10 C9 C14 C13 -1.4(4) . . . . ?
C8 C9 C14 C13 178.0(2) . . . . ?
C10 C9 C14 N2 -179.8(2) . . . . ?
C8 C9 C14 N2 -0.4(3) . . . . ?
N1 N2 C14 C13 0.4(4) . . . . ?
C7 N2 C14 C13 -175.4(3) . . . . ?
N1 N2 C14 C9 178.7(2) . . . . ?
C7 N2 C14 C9 2.8(3) . . . . ?
O2 C8 C15 C20 -35.4(3) . . . . ?
C7 C8 C15 C20 -159.4(2) . . . . ?
C9 C8 C15 C20 86.2(3) . . . . ?
O2 C8 C15 C16 148.0(2) . . . . ?
C7 C8 C15 C16 23.9(3) . . . . ?
C9 C8 C15 C16 -90.5(3) . . . . ?
C20 C15 C16 C17 -0.6(4) . . . . ?
C8 C15 C16 C17 176.1(2) . . . . ?
C15 C16 C17 C18 0.3(4) . . . . ?
C16 C17 C18 C19 0.1(4) . . . . ?
C17 C18 C19 C20 -0.3(5) . . . . ?
C16 C15 C20 C19 0.4(4) . . . . ?
C8 C15 C20 C19 -176.3(3) . . . . ?
C18 C19 C20 C15 0.0(4) . . . . ?
C8 O2 C21 O1 7.5(4) . . . . ?
C8 O2 C21 C22 -171.69(18) . . . . ?
O1 C21 C22 C23 -0.3(4) . . . . ?
O2 C21 C22 C23 178.9(2) . . . . ?
O1 C21 C22 C27 -178.9(3) . . . . ?
O2 C21 C22 C27 0.3(3) . . . . ?
C27 C22 C23 C24 0.8(4) . . . . ?
C21 C22 C23 C24 -177.8(2) . . . . ?
C22 C23 C24 C25 -1.6(5) . . . . ?
C23 C24 C25 C26 1.3(5) . . . . ?
C24 C25 C26 C27 -0.2(5) . . . . ?
C25 C26 C27 C22 -0.5(4) . . . . ?
C23 C22 C27 C26 0.2(4) . . . . ?
C21 C22 C27 C26 178.8(2) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C2 H2 O1 0.93 2.64 3.517(3) 157.7 3_756

_refine_diff_density_max         0.128
_refine_diff_density_min         -0.117
_refine_diff_density_rms         0.027

_shelxl_version_number           2013-4

